(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid

C35H42N2O7 — CID 54553707

About (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54553707) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54553707
• Molecular Formula: C35H42N2O7
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.30
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1
• InChI: InChI=1S/C35H42N2O7/c1-5-23-10-7-11-24(6-2)32(23)36-30(38)20-37-19-27(26-17-28(42-4)34-29(18-26)43-21-44-34)31(35(39)40)33(37)25-14-12-22(13-15-25)9-8-16-41-3/h7,10-15,17-18,27,31,33H,5-6,8-9,16,19-21H2,1-4H3,(H,36,38)(H,39,40)/t27-,31?,33+/m1/s1
• InChIKey: PMEADRNJLCQWKS-ILECXOQISA-N
• XLogP: 5.61
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid (CID 54553707) is (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid is CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1c1ccc(CCCOC)cc1.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is PMEADRNJLCQWKS-ILECXOQISA-N. The full InChI is InChI=1S/C35H42N2O7/c1-5-23-10-7-11-24(6-2)32(23)36-30(38)20-37-19-27(26-17-28(42-4)34-29(18-26)43-21-44-34)31(35(39)40)33(37)25-14-12-22(13-15-25)9-8-16-41-3/h7,10-15,17-18,27,31,33H,5-6,8-9,16,19-21H2,1-4H3,(H,36,38)(H,39,40)/t27-,31?,33+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 602.73 g/mol, XLogP of 5.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[4-(3-methoxypropyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54553707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).